2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid

C7H5F3N2O5S — CID 154163490

IUPAC2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
SMILESNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C7H5F3N2O5S/c8-7(9,10)3-1-4(12(13)14)6(11)5(2-3)18(15,16)17/h1-2H,11H2,(H,15,16,17)
InChIKeyBNSSDUYEJXOYEE-UHFFFAOYSA-N
MW286.19 g/mol
LogP1.44
Rot. Bonds2

About 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid

2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid (PubChem CID 154163490) has the molecular formula C7H5F3N2O5S and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
PubChem CID154163490
Molecular FormulaC7H5F3N2O5S
Molecular Weight286.19 g/mol
Exact Mass285.99
IUPAC Name2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
SMILESNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C7H5F3N2O5S/c8-7(9,10)3-1-4(12(13)14)6(11)5(2-3)18(15,16)17/h1-2H,11H2,(H,15,16,17)
InChIKeyBNSSDUYEJXOYEE-UHFFFAOYSA-N
XLogP1.44
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-nitro-3-(trifluoromethyl)benzenesulfonic acid
CID 23216665
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
N-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropanamide
CID 13020312
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805
2-iodo-6-nitro-4-(trifluoromethyl)benzamide
CID 171018413
2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757
2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline
CID 10870577
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid (CID 154163490) is 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid is Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is BNSSDUYEJXOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O5S/c8-7(9,10)3-1-4(12(13)14)6(11)5(2-3)18(15,16)17/h1-2H,11H2,(H,15,16,17).
What are the key properties of 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid?
2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 286.19 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 154163490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).